2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid

C28H47NO5S — CID 101204473

IUPAC2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid
SMILESC=Cc1ccc(OC(CCCCCCCCCCCCCC)CCC(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C28H47NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26(34-27-19-17-25(4-2)18-20-27)21-22-28(30)29-23-24-35(31,32)33/h4,17-20,26H,2-3,5-16,21-24H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyGDKGXBVHIWCLDF-UHFFFAOYSA-N
MW509.75 g/mol
LogP6.95
Rot. Bonds22

About 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid

2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid (PubChem CID 101204473) has the molecular formula C28H47NO5S and a molecular weight of 509.75 g/mol. Its IUPAC name is 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid
PubChem CID101204473
Molecular FormulaC28H47NO5S
Molecular Weight509.75 g/mol
Exact Mass509.32
IUPAC Name2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid
SMILESC=Cc1ccc(OC(CCCCCCCCCCCCCC)CCC(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C28H47NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26(34-27-19-17-25(4-2)18-20-27)21-22-28(30)29-23-24-35(31,32)33/h4,17-20,26H,2-3,5-16,21-24H2,1H3,(H,29,30)(H,31,32,33)
InChIKeyGDKGXBVHIWCLDF-UHFFFAOYSA-N
XLogP6.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 12-(4-ethenylphenoxy)octadecanoate
CID 101102663
sodium 6-(4-ethenylphenoxy)octadecanoate
CID 101102665
CID 172702107
CID 172702107
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
2-(12-methyltridecanoylamino)ethanesulfonic acid
CID 87792920
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]ethanesulfonic acid
CID 171117146
docosan-11-yl prop-2-enoate;styrene
CID 175112193

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid?
The IUPAC name of 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid (CID 101204473) is 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid?
The canonical SMILES for 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid is C=Cc1ccc(OC(CCCCCCCCCCCCCC)CCC(=O)NCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid?
The InChIKey is GDKGXBVHIWCLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26(34-27-19-17-25(4-2)18-20-27)21-22-28(30)29-23-24-35(31,32)33/h4,17-20,26H,2-3,5-16,21-24H2,1H3,(H,29,30)(H,31,32,33).
What are the key properties of 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid?
2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid has a molecular weight of 509.75 g/mol, XLogP of 6.95, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethenylphenoxy)octadecanoylamino]ethanesulfonic acid is sourced from PubChem (CID 101204473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).